ChemSpider 2D Image | 1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-{[2-(4-methoxyphenyl)ethyl]amino}-2,5-pyrrolidinedione | C23H28N2O5

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-{[2-(4-methoxyphenyl)ethyl]amino}-2,5-pyrrolidinedione

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID2141429

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-{[2-(4-methoxyphenyl)ethyl]amino}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-{[2-(4-methoxyphenyl)ethyl]amino}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[2-(3,4-Diméthoxyphényl)éthyl]-3-{[2-(4-méthoxyphényl)éthyl]amino}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(4-methoxyphenyl)ethyl]amino]- [ACD/Index Name]
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethylamino]pyrrolidine-2,5-dione
1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-[2-(4-methoxy-phenyl)-ethylamino]-pyrrolidine-2,5-dione
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-{[2-(4-methoxyphenyl)ethyl]amino}azolidine-2,5-dione
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-{[2-(4-methoxyphenyl)ethyl]amino}pyrrolidine-2,5-dione
340017-54-1 [RN]
AC1MF5CY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1856/0078121 [DBID]
MLS000533258 [DBID]
SMR000140696 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 610.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.1±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 113.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 4.14
    ACD/KOC (pH 5.5): 45.87
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 48.53
    ACD/KOC (pH 7.4): 537.23
    Polar Surface Area: 77 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 53.1±5.0 dyne/cm
    Molar Volume: 336.1±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 5.31E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.95
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.253 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.628E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -13.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2101
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9880  (months      )
   Biowin4 (Primary Survey Model) :   3.3902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1823
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3685
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.08E-009 Pa (5.31E-011 mm Hg)
  Log Koa (Koawin est  ): 16.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  424 
       Octanol/air (Koa) model:  3.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.1235 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.198E+005
      Log Koc:  5.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.289 (BCF = 19.44)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+012  hours   (8.313E+010 days)
    Half-Life from Model Lake : 2.177E+013  hours   (9.069E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0001          1.25         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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